1. Field of the Invention
The present invention relates generally to computational molecular design and, more particularly, to identification of stable conformations of polymer fragments and development of torsional parts of force fields for polymer backbones.
2. Related Art
Conventional computational molecular design approaches do not provide, among other features, adequate torsional parameters for mixtures of peptides and non-peptide units. What is needed are methods, systems, and computer program products for computational polymer processing including, without limitation, computational amphiphilic polymer design, conformational energy minimization, generation and refinement of torsional parameters for sub-units of potential polymers, generation of modified force field parameters, and prediction of conformational information for potential polymers.